N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide

C41H50FN7O4S — CID 59190544

About N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide

N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 59190544) has the molecular formula C41H50FN7O4S and a molecular weight of 755.96 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 59190544
• Molecular Formula: C41H50FN7O4S
• Molecular Weight: 755.96 g/mol
• Exact Mass: 755.36
• IUPAC Name: N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide
• SMILES: Cc1csc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1
• InChI: InChI=1S/C41H50FN7O4S/c1-26-21-49(22-27(2)44-26)23-29-7-12-36(31(17-29)24-48-13-15-52-16-14-48)30-5-4-6-35(18-30)53-40-37(19-32(42)20-43-40)38(50)46-33-8-10-34(11-9-33)47-39(51)41-45-28(3)25-54-41/h4-7,12,17-20,25-27,33-34,44H,8-11,13-16,21-24H2,1-3H3,(H,46,50)(H,47,51)/t26-,27+,33?,34?
• InChIKey: BIEGUOUGXUGXQL-UCMUELDGSA-N
• XLogP: 5.93
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.96
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide (CID 59190544) is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1.

What is the InChIKey of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide?

The InChIKey is BIEGUOUGXUGXQL-UCMUELDGSA-N. The full InChI is InChI=1S/C41H50FN7O4S/c1-26-21-49(22-27(2)44-26)23-29-7-12-36(31(17-29)24-48-13-15-52-16-14-48)30-5-4-6-35(18-30)53-40-37(19-32(42)20-43-40)38(50)46-33-8-10-34(11-9-33)47-39(51)41-45-28(3)25-54-41/h4-7,12,17-20,25-27,33-34,44H,8-11,13-16,21-24H2,1-3H3,(H,46,50)(H,47,51)/t26-,27+,33?,34?.

What are the key properties of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide?

N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 755.96 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 59190544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).